The Cottinier's paper reference data are for the primitive structure. Except for the magnetic elements using the conventional structure. To generate corresponding reference data, the number of atoms need to be times for primitive structure except for magnetic elements typical configurations.
fixes #154
The Cottinier's paper reference data are for the primitive structure. Except for the magnetic elements using the conventional structure. To generate corresponding reference data, the number of atoms need to be times for primitive structure except for magnetic elements typical configurations.